REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3huy_1_V DATA FIRST_RESID 1 DATA SEQUENCE MISVTDLRPG TKVKMDGGLW ECVEYQHQKL GRGGAKVVAK FKNLETGATV DATA SEQUENCE ERTFNSGEKL EDIYVETREL QYLYPEGEEM VFMDLETYEQ FAVPRSRVVG DATA SEQUENCE AEFFKEGMTA LGDMYEGQPI KVTPPTVVEL KVVDTPPGXX XXXXXXGSKP DATA SEQUENCE ATLETGAVVQ VPLFVEPGEV IKVDTRTGEY VGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N -1.171 119.403 120.570 0.007 0.000 3.021 2 I HA 0.562 4.732 4.170 0.000 0.000 0.303 2 I C 1.118 177.230 176.117 -0.007 0.000 1.044 2 I CA -0.254 61.047 61.300 0.002 0.000 1.266 2 I CB 0.949 38.954 38.000 0.008 0.000 1.447 2 I HN 0.590 nan 8.210 nan 0.000 0.593 3 S N 2.752 118.450 115.700 -0.003 0.000 2.215 3 S HA 0.167 4.637 4.470 0.000 0.000 0.153 3 S C 1.049 175.648 174.600 -0.002 0.000 1.352 3 S CA 0.969 59.165 58.200 -0.007 0.000 2.310 3 S CB -0.024 63.183 63.200 0.012 0.000 0.348 3 S HN 1.111 nan 8.310 nan 0.000 0.354 4 V N -2.852 117.092 119.914 0.049 0.000 3.079 4 V HA 0.252 4.372 4.120 0.000 0.000 0.232 4 V C 2.043 178.280 176.094 0.238 0.000 1.594 4 V CA 0.617 62.995 62.300 0.129 0.000 1.153 4 V CB -0.618 31.281 31.823 0.126 0.000 1.049 4 V HN 0.851 nan 8.190 nan 0.000 0.448 5 T N 0.773 115.436 114.554 0.182 0.000 3.155 5 T HA -0.057 4.293 4.350 0.000 0.000 0.264 5 T C 0.653 175.398 174.700 0.073 0.000 1.160 5 T CA 1.507 63.726 62.100 0.198 0.000 1.075 5 T CB -0.876 68.061 68.868 0.116 0.000 0.921 5 T HN 0.832 nan 8.240 nan 0.000 0.533 6 D N 0.415 120.829 120.400 0.025 0.000 2.957 6 D HA 0.292 4.932 4.640 0.000 0.000 0.352 6 D C -0.464 175.777 176.300 -0.097 0.000 1.352 6 D CA -0.682 53.271 54.000 -0.079 0.000 0.831 6 D CB -0.291 40.482 40.800 -0.046 0.000 1.147 6 D HN 0.403 nan 8.370 nan 0.000 0.467 7 L N 0.181 121.327 121.223 -0.128 0.000 2.305 7 L HA 0.722 5.062 4.340 0.000 0.000 0.284 7 L C -1.006 175.638 176.870 -0.376 0.000 1.013 7 L CA -0.274 54.516 54.840 -0.083 0.000 0.819 7 L CB 1.284 43.457 42.059 0.190 0.000 1.227 7 L HN -0.158 nan 8.230 nan 0.000 0.417 8 R N 4.392 124.743 120.500 -0.248 0.000 2.740 8 R HA 0.563 4.903 4.340 0.000 0.000 0.282 8 R C -2.492 173.734 176.300 -0.124 0.000 0.969 8 R CA -2.449 53.486 56.100 -0.275 0.000 0.918 8 R CB 1.276 31.431 30.300 -0.242 0.000 1.175 8 R HN 0.350 nan 8.270 nan 0.000 0.464 9 P HA -0.009 nan 4.420 nan 0.000 0.148 9 P C 0.019 177.296 177.300 -0.038 0.000 0.993 9 P CA 1.184 64.256 63.100 -0.046 0.000 1.195 9 P CB -0.174 31.514 31.700 -0.019 0.000 1.599 10 G N -0.507 108.271 108.800 -0.037 0.000 3.658 10 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 10 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 10 G C 0.388 175.298 174.900 0.015 0.000 0.917 10 G CA -0.346 44.751 45.100 -0.006 0.000 0.865 10 G HN 0.338 nan 8.290 nan 0.000 0.652 11 T N 0.976 115.533 114.554 0.005 0.000 2.640 11 T HA 0.459 4.809 4.350 0.000 0.000 0.316 11 T C 0.105 174.858 174.700 0.089 0.000 1.036 11 T CA 0.360 62.486 62.100 0.042 0.000 1.009 11 T CB 0.601 69.489 68.868 0.033 0.000 1.017 11 T HN 0.200 nan 8.240 nan 0.000 0.530 12 K N 1.246 121.722 120.400 0.126 0.000 2.740 12 K HA 0.444 4.764 4.320 0.000 0.000 0.246 12 K C -0.443 176.266 176.600 0.182 0.000 1.021 12 K CA -0.471 55.912 56.287 0.159 0.000 1.021 12 K CB 1.351 33.924 32.500 0.122 0.000 1.233 12 K HN 0.450 nan 8.250 nan 0.000 0.497 13 V N -1.041 119.023 119.914 0.251 0.000 3.553 13 V HA 0.554 4.674 4.120 0.000 0.000 0.287 13 V C -0.302 175.926 176.094 0.223 0.000 1.111 13 V CA -0.729 61.708 62.300 0.229 0.000 0.950 13 V CB 1.321 33.303 31.823 0.265 0.000 1.243 13 V HN 0.601 nan 8.190 nan 0.000 0.443 14 K N 0.692 121.203 120.400 0.185 0.000 2.578 14 K HA 0.653 4.973 4.320 0.000 0.000 0.250 14 K C -1.605 175.094 176.600 0.165 0.000 0.955 14 K CA -0.546 55.838 56.287 0.162 0.000 0.825 14 K CB 1.495 34.058 32.500 0.105 0.000 1.151 14 K HN 0.874 nan 8.250 nan 0.000 0.432 15 M N 2.856 122.625 119.600 0.282 0.000 2.326 15 M HA 0.219 4.699 4.480 0.000 0.000 0.292 15 M C -1.112 175.364 176.300 0.294 0.000 1.081 15 M CA -0.582 54.844 55.300 0.211 0.000 0.919 15 M CB 1.947 34.566 32.600 0.032 0.000 1.634 15 M HN 0.609 nan 8.290 nan 0.000 0.451 16 D N 1.953 122.443 120.400 0.151 0.000 2.812 16 D HA -0.115 4.525 4.640 0.000 0.000 0.237 16 D C 0.895 177.252 176.300 0.095 0.000 1.162 16 D CA 1.677 55.752 54.000 0.125 0.000 0.740 16 D CB -1.300 39.600 40.800 0.167 0.000 1.000 16 D HN 1.189 nan 8.370 nan 0.000 0.416 17 G N -0.215 108.621 108.800 0.059 0.000 2.451 17 G HA2 0.054 4.014 3.960 0.000 0.000 0.296 17 G HA3 0.054 4.014 3.960 0.000 0.000 0.296 17 G C 0.644 175.519 174.900 -0.042 0.000 0.922 17 G CA 0.515 45.625 45.100 0.016 0.000 1.074 17 G HN 0.965 nan 8.290 nan 0.000 0.509 18 G N -1.255 107.515 108.800 -0.051 0.000 2.619 18 G HA2 0.672 4.632 3.960 0.000 0.000 0.296 18 G HA3 0.672 4.632 3.960 0.000 0.000 0.296 18 G C -0.728 173.911 174.900 -0.435 0.000 1.334 18 G CA -1.173 43.750 45.100 -0.294 0.000 0.934 18 G HN 0.522 nan 8.290 nan 0.000 0.476 19 L N 0.511 121.306 121.223 -0.713 0.000 2.305 19 L HA 0.610 4.950 4.340 0.000 0.000 0.284 19 L C -1.090 175.422 176.870 -0.597 0.000 1.013 19 L CA -0.643 53.871 54.840 -0.542 0.000 0.819 19 L CB 1.495 43.230 42.059 -0.539 0.000 1.227 19 L HN 0.568 nan 8.230 nan 0.000 0.417 20 W N 1.412 122.715 121.300 0.005 0.000 2.975 20 W HA 0.586 5.246 4.660 0.000 0.000 0.342 20 W C -0.355 176.248 176.519 0.139 0.000 1.168 20 W CA -0.604 56.802 57.345 0.101 0.000 1.141 20 W CB 1.328 30.918 29.460 0.216 0.000 1.445 20 W HN 0.283 nan 8.180 nan 0.000 0.560 21 E N 1.031 121.468 120.200 0.395 0.000 2.218 21 E HA 0.347 4.697 4.350 0.000 0.000 0.263 21 E C -0.863 175.822 176.600 0.141 0.000 0.879 21 E CA -0.690 55.837 56.400 0.213 0.000 0.762 21 E CB 1.831 31.600 29.700 0.116 0.000 1.166 21 E HN 0.638 nan 8.360 nan 0.000 0.415 22 C N 4.521 123.801 119.300 -0.033 0.000 2.642 22 C HA 0.169 4.629 4.460 0.000 0.000 0.420 22 C C 1.544 176.463 174.990 -0.120 0.000 1.349 22 C CA 0.295 59.127 59.018 -0.310 0.000 1.821 22 C CB -0.492 26.997 27.740 -0.419 0.000 2.637 22 C HN 0.662 nan 8.230 nan 0.000 0.605 23 V N 1.892 121.742 119.914 -0.108 0.000 3.548 23 V HA 0.502 4.622 4.120 0.000 0.000 0.279 23 V C 0.200 176.276 176.094 -0.031 0.000 1.446 23 V CA 0.387 62.666 62.300 -0.034 0.000 1.023 23 V CB -0.465 31.364 31.823 0.009 0.000 0.820 23 V HN 0.898 nan 8.190 nan 0.000 0.438 24 E N 0.020 120.185 120.200 -0.057 0.000 2.291 24 E HA 0.477 4.827 4.350 0.000 0.000 0.276 24 E C -2.274 174.324 176.600 -0.003 0.000 0.896 24 E CA -0.459 55.930 56.400 -0.019 0.000 0.774 24 E CB 2.714 32.399 29.700 -0.025 0.000 1.227 24 E HN 0.441 nan 8.360 nan 0.000 0.413 25 Y N 2.330 122.581 120.300 -0.081 0.000 2.391 25 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 25 Y C -1.205 174.683 175.900 -0.019 0.000 0.965 25 Y CA -0.474 57.589 58.100 -0.062 0.000 1.067 25 Y CB 1.900 40.324 38.460 -0.061 0.000 1.199 25 Y HN 0.531 nan 8.280 nan 0.000 0.450 26 Q N 4.257 123.783 119.800 -0.456 0.000 2.315 26 Q HA 0.286 4.626 4.340 0.000 0.000 0.273 26 Q C -1.966 173.851 176.000 -0.304 0.000 1.053 26 Q CA -0.766 54.901 55.803 -0.227 0.000 0.817 26 Q CB 1.367 30.032 28.738 -0.122 0.000 1.326 26 Q HN 0.889 nan 8.270 nan 0.000 0.423 27 H N 2.943 121.902 119.070 -0.185 0.000 2.552 27 H HA 0.296 4.852 4.556 0.000 0.000 0.311 27 H C -1.139 174.145 175.328 -0.073 0.000 1.071 27 H CA -0.638 55.342 56.048 -0.114 0.000 1.307 27 H CB 1.380 31.162 29.762 0.035 0.000 1.416 27 H HN 0.524 nan 8.280 nan 0.000 0.464 28 Q N 3.969 123.621 119.800 -0.247 0.000 2.368 28 Q HA 0.145 4.485 4.340 0.000 0.000 0.256 28 Q C -1.023 174.761 176.000 -0.361 0.000 0.980 28 Q CA -0.705 54.954 55.803 -0.241 0.000 0.887 28 Q CB 0.682 29.331 28.738 -0.147 0.000 1.221 28 Q HN 0.446 nan 8.270 nan 0.000 0.458 29 K N 4.402 124.620 120.400 -0.304 0.000 2.753 29 K HA 0.308 4.628 4.320 0.000 0.000 0.185 29 K C -1.617 174.908 176.600 -0.125 0.000 1.071 29 K CA -0.189 55.952 56.287 -0.244 0.000 0.999 29 K CB 0.169 32.515 32.500 -0.257 0.000 1.244 29 K HN 0.483 nan 8.250 nan 0.000 0.594 30 L N 1.855 123.019 121.223 -0.099 0.000 2.334 30 L HA 0.627 4.967 4.340 0.000 0.000 0.275 30 L C 1.355 178.197 176.870 -0.047 0.000 1.036 30 L CA 0.705 55.507 54.840 -0.064 0.000 0.807 30 L CB 0.731 42.755 42.059 -0.058 0.000 1.231 30 L HN 0.852 nan 8.230 nan 0.000 0.438 31 G N 3.604 112.383 108.800 -0.035 0.000 2.634 31 G HA2 -0.363 3.597 3.960 0.000 0.000 0.309 31 G HA3 -0.363 3.597 3.960 0.000 0.000 0.309 31 G C 0.438 175.323 174.900 -0.024 0.000 1.265 31 G CA 0.891 45.976 45.100 -0.026 0.000 0.998 31 G HN 0.914 nan 8.290 nan 0.000 0.551 32 R N -0.207 120.282 120.500 -0.020 0.000 2.637 32 R HA 0.569 4.909 4.340 0.000 0.000 0.446 32 R C 0.994 177.286 176.300 -0.013 0.000 1.024 32 R CA 0.662 56.753 56.100 -0.015 0.000 1.080 32 R CB 0.242 30.537 30.300 -0.009 0.000 1.421 32 R HN 0.987 nan 8.270 nan 0.000 0.593 33 G N 0.346 109.135 108.800 -0.018 0.000 3.226 33 G HA2 0.490 4.450 3.960 0.000 0.000 0.190 33 G HA3 0.490 4.450 3.960 0.000 0.000 0.190 33 G C -0.004 174.889 174.900 -0.012 0.000 1.988 33 G CA -0.023 45.069 45.100 -0.013 0.000 0.859 33 G HN 0.285 nan 8.290 nan 0.000 0.631 34 G N -1.088 107.704 108.800 -0.014 0.000 2.521 34 G HA2 0.593 4.553 3.960 0.000 0.000 0.323 34 G HA3 0.593 4.553 3.960 0.000 0.000 0.323 34 G C -0.778 174.106 174.900 -0.027 0.000 1.211 34 G CA 0.237 45.332 45.100 -0.007 0.000 0.979 34 G HN 0.975 nan 8.290 nan 0.000 0.490 35 A N 0.576 123.389 122.820 -0.011 0.000 2.267 35 A HA 0.640 4.960 4.320 0.000 0.000 0.315 35 A C 0.170 177.754 177.584 -0.000 0.000 1.297 35 A CA -0.602 51.405 52.037 -0.049 0.000 0.865 35 A CB 0.566 19.581 19.000 0.026 0.000 1.165 35 A HN 0.523 nan 8.150 nan 0.000 0.513 36 K N 1.234 121.605 120.400 -0.048 0.000 2.098 36 K HA 0.625 4.945 4.320 0.000 0.000 0.258 36 K C -0.833 175.764 176.600 -0.005 0.000 0.973 36 K CA -0.671 55.612 56.287 -0.006 0.000 0.898 36 K CB 2.129 34.606 32.500 -0.038 0.000 1.057 36 K HN 0.393 nan 8.250 nan 0.000 0.447 37 V N 2.234 122.163 119.914 0.026 0.000 2.483 37 V HA 0.233 4.353 4.120 0.000 0.000 0.295 37 V C -0.456 175.537 176.094 -0.168 0.000 1.035 37 V CA -0.806 61.459 62.300 -0.057 0.000 0.896 37 V CB 1.756 33.644 31.823 0.107 0.000 0.986 37 V HN 0.451 nan 8.190 nan 0.000 0.447 38 V N 4.733 124.485 119.914 -0.270 0.000 2.276 38 V HA 0.623 4.743 4.120 0.000 0.000 0.268 38 V C 0.465 176.415 176.094 -0.241 0.000 1.032 38 V CA -0.406 61.752 62.300 -0.238 0.000 0.810 38 V CB 0.926 32.642 31.823 -0.178 0.000 1.060 38 V HN 0.957 nan 8.190 nan 0.000 0.446 39 A N 3.874 126.571 122.820 -0.205 0.000 2.264 39 A HA 0.862 5.182 4.320 0.000 0.000 0.304 39 A C -0.100 177.462 177.584 -0.037 0.000 1.100 39 A CA -0.641 51.320 52.037 -0.127 0.000 0.839 39 A CB 1.138 20.122 19.000 -0.027 0.000 1.121 39 A HN 0.654 nan 8.150 nan 0.000 0.496 40 K N 1.231 121.579 120.400 -0.087 0.000 2.637 40 K HA 0.539 4.859 4.320 0.000 0.000 0.248 40 K C -1.878 174.734 176.600 0.019 0.000 0.971 40 K CA -0.327 55.985 56.287 0.042 0.000 0.858 40 K CB 0.589 33.083 32.500 -0.010 0.000 1.170 40 K HN 0.482 nan 8.250 nan 0.000 0.443 41 F N 1.668 121.568 119.950 -0.083 0.000 2.450 41 F HA 0.576 5.103 4.527 0.000 0.000 0.328 41 F C 0.477 176.329 175.800 0.087 0.000 1.068 41 F CA -0.858 57.136 58.000 -0.010 0.000 1.007 41 F CB 0.960 39.881 39.000 -0.132 0.000 1.251 41 F HN 0.142 nan 8.300 nan 0.000 0.492 42 K N 1.108 121.779 120.400 0.453 0.000 2.371 42 K HA 0.231 4.551 4.320 0.000 0.000 0.251 42 K C -1.205 175.747 176.600 0.586 0.000 0.934 42 K CA -0.793 55.744 56.287 0.417 0.000 0.798 42 K CB 2.004 34.634 32.500 0.216 0.000 1.204 42 K HN 0.564 nan 8.250 nan 0.000 0.427 43 N N 3.791 122.759 118.700 0.447 0.000 2.408 43 N HA 0.082 4.822 4.740 0.000 0.000 0.257 43 N C 1.044 176.494 175.510 -0.100 0.000 1.064 43 N CA 0.036 53.028 53.050 -0.096 0.000 0.952 43 N CB 0.643 38.854 38.487 -0.460 0.000 1.093 43 N HN 0.520 nan 8.380 nan 0.000 0.490 44 L N 2.419 123.560 121.223 -0.137 0.000 2.357 44 L HA -0.227 4.113 4.340 0.000 0.000 0.220 44 L C 1.281 178.078 176.870 -0.122 0.000 1.123 44 L CA 1.346 56.121 54.840 -0.107 0.000 0.782 44 L CB -0.121 41.854 42.059 -0.141 0.000 0.910 44 L HN 0.631 nan 8.230 nan 0.000 0.442 45 E N -1.202 118.898 120.200 -0.166 0.000 3.592 45 E HA 0.111 4.461 4.350 0.000 0.000 0.326 45 E C 0.538 177.078 176.600 -0.099 0.000 0.745 45 E CA 0.134 56.453 56.400 -0.136 0.000 1.407 45 E CB -0.170 29.427 29.700 -0.171 0.000 2.564 45 E HN 0.182 nan 8.360 nan 0.000 0.527 46 T N 0.003 114.492 114.554 -0.109 0.000 2.905 46 T HA 0.016 4.366 4.350 0.000 0.000 0.299 46 T C 1.325 176.011 174.700 -0.023 0.000 1.024 46 T CA -0.040 62.024 62.100 -0.060 0.000 1.151 46 T CB 0.766 69.598 68.868 -0.060 0.000 0.987 46 T HN 0.504 nan 8.240 nan 0.000 0.535 47 G N 3.394 112.199 108.800 0.009 0.000 2.766 47 G HA2 -0.076 3.884 3.960 0.000 0.000 0.222 47 G HA3 -0.076 3.884 3.960 0.000 0.000 0.222 47 G C 0.994 175.956 174.900 0.104 0.000 1.225 47 G CA 1.102 46.229 45.100 0.046 0.000 0.784 47 G HN 2.260 nan 8.290 nan 0.000 0.631 48 A N -0.343 122.549 122.820 0.119 0.000 1.613 48 A HA 0.114 4.434 4.320 0.000 0.000 0.217 48 A C 0.858 178.641 177.584 0.332 0.000 1.219 48 A CA 1.503 53.676 52.037 0.228 0.000 0.709 48 A CB -1.756 17.407 19.000 0.271 0.000 1.177 48 A HN 1.955 nan 8.150 nan 0.000 0.230 49 T N -0.958 113.711 114.554 0.193 0.000 2.934 49 T HA 0.751 5.101 4.350 0.000 0.000 0.283 49 T C 0.046 174.784 174.700 0.062 0.000 1.005 49 T CA -0.175 62.013 62.100 0.147 0.000 1.041 49 T CB 1.881 70.800 68.868 0.085 0.000 1.042 49 T HN 2.227 nan 8.240 nan 0.000 0.505 50 V N 1.350 121.253 119.914 -0.018 0.000 2.766 50 V HA 0.389 4.509 4.120 0.000 0.000 0.286 50 V C -0.958 175.070 176.094 -0.109 0.000 1.237 50 V CA -0.644 61.577 62.300 -0.131 0.000 0.934 50 V CB 1.463 33.085 31.823 -0.336 0.000 1.068 50 V HN 1.197 nan 8.190 nan 0.000 0.451 51 E N 6.428 126.577 120.200 -0.085 0.000 2.003 51 E HA 0.409 4.759 4.350 0.000 0.000 0.279 51 E C -0.123 176.378 176.600 -0.166 0.000 1.132 51 E CA -0.469 55.885 56.400 -0.078 0.000 0.888 51 E CB 0.624 30.280 29.700 -0.073 0.000 1.056 51 E HN 0.705 nan 8.360 nan 0.000 0.399 52 R N 2.544 122.910 120.500 -0.224 0.000 2.604 52 R HA 0.380 4.720 4.340 0.000 0.000 0.287 52 R C -0.846 175.061 176.300 -0.655 0.000 0.970 52 R CA -0.423 55.414 56.100 -0.439 0.000 0.946 52 R CB 1.913 31.866 30.300 -0.578 0.000 1.127 52 R HN 0.362 nan 8.270 nan 0.000 0.473 53 T N 3.188 117.352 114.554 -0.649 0.000 2.888 53 T HA 0.591 4.941 4.350 0.000 0.000 0.284 53 T C -1.305 173.035 174.700 -0.599 0.000 1.017 53 T CA -0.208 61.552 62.100 -0.567 0.000 1.022 53 T CB 0.561 69.276 68.868 -0.255 0.000 1.013 53 T HN 0.254 nan 8.240 nan 0.000 0.465 54 F N 1.053 121.001 119.950 -0.002 0.000 2.620 54 F HA 0.471 4.998 4.527 0.000 0.000 0.320 54 F C 0.373 176.179 175.800 0.009 0.000 1.069 54 F CA -1.479 56.527 58.000 0.010 0.000 0.953 54 F CB 1.477 40.505 39.000 0.046 0.000 1.322 54 F HN 0.402 nan 8.300 nan 0.000 0.479 55 N N -0.043 118.804 118.700 0.244 0.000 2.437 55 N HA 0.227 4.967 4.740 0.000 0.000 0.259 55 N C 0.809 176.393 175.510 0.123 0.000 0.983 55 N CA -0.046 53.083 53.050 0.132 0.000 0.937 55 N CB 1.358 39.897 38.487 0.087 0.000 1.122 55 N HN 0.731 nan 8.380 nan 0.000 0.499 56 S N 1.745 117.519 115.700 0.122 0.000 2.461 56 S HA -0.327 4.143 4.470 0.000 0.000 0.266 56 S C 1.979 176.624 174.600 0.075 0.000 1.138 56 S CA 1.831 60.101 58.200 0.117 0.000 1.146 56 S CB -1.118 62.153 63.200 0.118 0.000 1.042 56 S HN 0.717 nan 8.310 nan 0.000 0.448 57 G N 2.232 111.066 108.800 0.057 0.000 2.442 57 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 57 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 57 G C 0.479 175.389 174.900 0.016 0.000 1.141 57 G CA 0.553 45.673 45.100 0.034 0.000 0.763 57 G HN 0.747 nan 8.290 nan 0.000 0.554 58 E N 0.729 120.937 120.200 0.013 0.000 2.608 58 E HA 0.133 4.483 4.350 0.000 0.000 0.259 58 E C 0.029 176.587 176.600 -0.069 0.000 0.951 58 E CA 0.608 56.988 56.400 -0.034 0.000 0.945 58 E CB 0.625 30.292 29.700 -0.054 0.000 0.916 58 E HN 0.291 nan 8.360 nan 0.000 0.477 59 K N 2.011 122.364 120.400 -0.079 0.000 2.288 59 K HA 0.662 4.982 4.320 0.000 0.000 0.234 59 K C -0.400 176.128 176.600 -0.120 0.000 1.037 59 K CA -0.815 55.427 56.287 -0.074 0.000 0.914 59 K CB 1.050 33.528 32.500 -0.038 0.000 1.197 59 K HN 0.312 nan 8.250 nan 0.000 0.471 60 L N 0.822 121.996 121.223 -0.082 0.000 2.505 60 L HA 0.202 4.542 4.340 0.000 0.000 0.259 60 L C -1.037 175.825 176.870 -0.013 0.000 0.952 60 L CA -0.592 54.202 54.840 -0.077 0.000 0.840 60 L CB 2.419 44.416 42.059 -0.104 0.000 1.358 60 L HN 0.678 nan 8.230 nan 0.000 0.409 61 E N 3.375 123.580 120.200 0.008 0.000 1.941 61 E HA 0.092 4.442 4.350 0.000 0.000 0.275 61 E C -0.682 175.962 176.600 0.075 0.000 1.113 61 E CA -0.634 55.790 56.400 0.040 0.000 0.878 61 E CB 0.475 30.203 29.700 0.046 0.000 1.070 61 E HN 0.491 nan 8.360 nan 0.000 0.399 62 D N 4.441 124.888 120.400 0.079 0.000 2.414 62 D HA 0.231 4.871 4.640 0.000 0.000 0.251 62 D C 0.800 177.182 176.300 0.137 0.000 1.252 62 D CA -0.318 53.749 54.000 0.111 0.000 0.999 62 D CB 1.064 41.920 40.800 0.094 0.000 1.093 62 D HN 0.491 nan 8.370 nan 0.000 0.515 63 I N -5.412 115.261 120.570 0.172 0.000 3.493 63 I HA 0.421 4.591 4.170 0.000 0.000 0.315 63 I C -1.690 174.603 176.117 0.293 0.000 1.202 63 I CA -1.241 60.202 61.300 0.239 0.000 0.943 63 I CB 2.106 40.296 38.000 0.317 0.000 1.349 63 I HN 0.280 nan 8.210 nan 0.000 0.480 64 Y N 2.139 122.528 120.300 0.148 0.000 2.787 64 Y HA 0.612 5.162 4.550 0.000 0.000 0.352 64 Y C -1.210 174.764 175.900 0.124 0.000 1.027 64 Y CA -1.349 56.810 58.100 0.098 0.000 1.219 64 Y CB 0.867 39.357 38.460 0.051 0.000 1.110 64 Y HN 0.303 nan 8.280 nan 0.000 0.614 65 V N 5.841 125.755 119.914 -0.000 0.000 2.299 65 V HA 0.162 4.282 4.120 0.000 0.000 0.255 65 V C 0.140 176.065 176.094 -0.282 0.000 1.100 65 V CA -0.367 61.869 62.300 -0.106 0.000 0.938 65 V CB 0.494 32.298 31.823 -0.032 0.000 1.139 65 V HN 0.657 nan 8.190 nan 0.000 0.490 66 E N 3.493 123.371 120.200 -0.537 0.000 2.231 66 E HA 0.438 4.788 4.350 0.000 0.000 0.277 66 E C -0.767 175.688 176.600 -0.241 0.000 0.999 66 E CA -0.491 55.621 56.400 -0.480 0.000 0.827 66 E CB 1.416 30.662 29.700 -0.757 0.000 1.101 66 E HN 0.491 nan 8.360 nan 0.000 0.393 67 T N 4.783 119.253 114.554 -0.140 0.000 2.833 67 T HA 0.379 4.729 4.350 0.000 0.000 0.297 67 T C -0.424 174.245 174.700 -0.050 0.000 1.015 67 T CA -0.619 61.428 62.100 -0.089 0.000 0.963 67 T CB 0.755 69.585 68.868 -0.062 0.000 0.955 67 T HN 0.404 nan 8.240 nan 0.000 0.449 68 R N 1.332 121.808 120.500 -0.039 0.000 2.797 68 R HA 0.486 4.826 4.340 0.000 0.000 0.251 68 R C 0.059 176.366 176.300 0.011 0.000 1.107 68 R CA -0.981 55.114 56.100 -0.009 0.000 1.084 68 R CB 1.366 31.666 30.300 -0.000 0.000 1.205 68 R HN 0.574 nan 8.270 nan 0.000 0.515 69 E N 2.028 122.237 120.200 0.015 0.000 2.313 69 E HA 0.287 4.637 4.350 0.000 0.000 0.276 69 E C -1.111 175.518 176.600 0.048 0.000 1.031 69 E CA -0.414 56.006 56.400 0.034 0.000 0.857 69 E CB 0.610 30.323 29.700 0.022 0.000 1.040 69 E HN 0.401 nan 8.360 nan 0.000 0.408 70 L N 1.633 122.918 121.223 0.103 0.000 2.482 70 L HA 0.519 4.859 4.340 0.000 0.000 0.263 70 L C -0.761 176.246 176.870 0.229 0.000 0.957 70 L CA -1.310 53.626 54.840 0.160 0.000 0.836 70 L CB 1.689 43.884 42.059 0.227 0.000 1.324 70 L HN 0.455 nan 8.230 nan 0.000 0.406 71 Q N 1.822 121.726 119.800 0.172 0.000 2.396 71 Q HA 0.350 4.690 4.340 0.000 0.000 0.221 71 Q C -1.708 174.338 176.000 0.076 0.000 1.025 71 Q CA 0.063 55.939 55.803 0.123 0.000 0.946 71 Q CB 1.096 29.866 28.738 0.053 0.000 1.224 71 Q HN 0.648 nan 8.270 nan 0.000 0.539 72 Y N 2.988 123.088 120.300 -0.332 0.000 2.328 72 Y HA 0.355 4.905 4.550 0.000 0.000 0.336 72 Y C -0.850 174.765 175.900 -0.476 0.000 0.960 72 Y CA -0.729 56.861 58.100 -0.850 0.000 1.134 72 Y CB 0.554 38.371 38.460 -1.072 0.000 1.166 72 Y HN 0.750 nan 8.280 nan 0.000 0.464 73 L N 4.576 125.296 121.223 -0.838 0.000 2.040 73 L HA 0.111 4.451 4.340 0.000 0.000 0.208 73 L C -0.264 176.170 176.870 -0.726 0.000 1.186 73 L CA -0.014 54.484 54.840 -0.570 0.000 1.017 73 L CB -0.381 41.475 42.059 -0.338 0.000 1.011 73 L HN 0.633 nan 8.230 nan 0.000 0.561 74 Y N -2.146 117.771 120.300 -0.640 0.000 2.587 74 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 74 Y C -2.637 173.003 175.900 -0.433 0.000 1.065 74 Y CA -3.529 54.276 58.100 -0.492 0.000 1.126 74 Y CB -0.495 37.817 38.460 -0.246 0.000 1.279 74 Y HN -0.029 nan 8.280 nan 0.000 0.489 75 P HA 0.191 nan 4.420 nan 0.000 0.214 75 P C -0.811 176.542 177.300 0.088 0.000 1.849 75 P CA -0.234 62.887 63.100 0.036 0.000 1.022 75 P CB 0.383 32.161 31.700 0.130 0.000 1.912 76 E N 1.803 122.048 120.200 0.075 0.000 2.316 76 E HA 0.359 4.709 4.350 0.000 0.000 0.275 76 E C 1.098 177.750 176.600 0.086 0.000 1.029 76 E CA 0.117 56.605 56.400 0.147 0.000 0.871 76 E CB 0.317 30.164 29.700 0.245 0.000 1.022 76 E HN 0.406 nan 8.360 nan 0.000 0.418 77 G N 4.391 113.240 108.800 0.081 0.000 2.596 77 G HA2 -0.351 3.609 3.960 0.000 0.000 0.295 77 G HA3 -0.351 3.609 3.960 0.000 0.000 0.295 77 G C 0.655 175.588 174.900 0.054 0.000 1.240 77 G CA 0.374 45.510 45.100 0.060 0.000 0.985 77 G HN 0.692 nan 8.290 nan 0.000 0.555 78 E N 1.810 122.038 120.200 0.047 0.000 2.442 78 E HA 0.094 4.444 4.350 0.000 0.000 0.195 78 E C 1.302 177.934 176.600 0.053 0.000 1.030 78 E CA 0.749 57.175 56.400 0.043 0.000 0.869 78 E CB 0.157 29.876 29.700 0.033 0.000 0.857 78 E HN 0.667 nan 8.360 nan 0.000 0.505 79 E N -0.003 120.234 120.200 0.061 0.000 2.254 79 E HA 0.442 4.792 4.350 0.000 0.000 0.258 79 E C -0.131 176.532 176.600 0.105 0.000 1.033 79 E CA -0.530 55.917 56.400 0.079 0.000 0.893 79 E CB 1.346 31.088 29.700 0.070 0.000 1.204 79 E HN -0.096 nan 8.360 nan 0.000 0.425 80 M N 1.457 121.164 119.600 0.180 0.000 2.243 80 M HA 0.295 4.775 4.480 0.000 0.000 0.324 80 M C -0.933 175.518 176.300 0.252 0.000 1.031 80 M CA -0.853 54.610 55.300 0.271 0.000 0.949 80 M CB 1.951 34.796 32.600 0.408 0.000 1.615 80 M HN 0.145 nan 8.290 nan 0.000 0.430 81 V N 3.560 123.380 119.914 -0.156 0.000 2.583 81 V HA 0.325 4.445 4.120 0.000 0.000 0.287 81 V C -0.779 175.111 176.094 -0.340 0.000 1.051 81 V CA 0.047 62.151 62.300 -0.327 0.000 1.010 81 V CB 0.529 31.703 31.823 -1.082 0.000 0.988 81 V HN 0.549 nan 8.190 nan 0.000 0.478 82 F N 4.063 123.944 119.950 -0.116 0.000 2.499 82 F HA 0.493 5.020 4.527 0.000 0.000 0.333 82 F C 0.267 176.022 175.800 -0.075 0.000 1.138 82 F CA -0.621 57.366 58.000 -0.022 0.000 0.945 82 F CB 1.619 40.684 39.000 0.108 0.000 1.181 82 F HN 0.338 nan 8.300 nan 0.000 0.435 83 M N 2.403 122.005 119.600 0.003 0.000 2.202 83 M HA 0.089 4.569 4.480 0.000 0.000 0.316 83 M C 0.621 176.912 176.300 -0.015 0.000 1.138 83 M CA 0.456 55.723 55.300 -0.054 0.000 1.151 83 M CB 1.071 33.660 32.600 -0.019 0.000 1.422 83 M HN 0.826 nan 8.290 nan 0.000 0.471 84 D N 0.609 120.937 120.400 -0.120 0.000 1.850 84 D HA 0.056 4.696 4.640 0.000 0.000 0.296 84 D C 1.004 177.258 176.300 -0.076 0.000 1.035 84 D CA 0.944 54.909 54.000 -0.058 0.000 0.860 84 D CB 0.526 41.252 40.800 -0.122 0.000 1.144 84 D HN 0.408 nan 8.370 nan 0.000 0.423 85 L N -1.840 119.197 121.223 -0.310 0.000 1.264 85 L HA -0.096 4.244 4.340 0.000 0.000 0.042 85 L C 1.286 177.658 176.870 -0.830 0.000 1.573 85 L CA 0.918 55.492 54.840 -0.444 0.000 1.089 85 L CB -1.499 40.477 42.059 -0.139 0.000 2.158 85 L HN 0.352 nan 8.230 nan 0.000 0.428 86 E N 0.766 120.712 120.200 -0.424 0.000 2.047 86 E HA -0.103 4.247 4.350 0.000 0.000 0.191 86 E C 1.451 177.842 176.600 -0.347 0.000 0.987 86 E CA 2.849 59.062 56.400 -0.312 0.000 0.799 86 E CB -0.022 29.613 29.700 -0.109 0.000 0.752 86 E HN 0.626 nan 8.360 nan 0.000 0.449 87 T N -3.112 111.281 114.554 -0.268 0.000 3.054 87 T HA 0.122 4.472 4.350 0.000 0.000 0.255 87 T C -0.389 174.329 174.700 0.030 0.000 1.035 87 T CA -0.163 61.903 62.100 -0.056 0.000 0.941 87 T CB -0.583 68.300 68.868 0.025 0.000 1.026 87 T HN 0.188 nan 8.240 nan 0.000 0.533 88 Y N 2.729 123.030 120.300 0.001 0.000 2.900 88 Y HA -0.213 4.337 4.550 0.000 0.000 0.132 88 Y C 0.671 176.519 175.900 -0.087 0.000 1.815 88 Y CA -0.025 58.053 58.100 -0.036 0.000 1.009 88 Y CB -1.897 36.549 38.460 -0.024 0.000 1.622 88 Y HN 0.362 nan 8.280 nan 0.000 0.332 89 E N 0.863 120.996 120.200 -0.111 0.000 3.658 89 E HA 0.523 4.873 4.350 0.000 0.000 0.302 89 E C -0.284 176.116 176.600 -0.333 0.000 0.845 89 E CA -0.408 55.846 56.400 -0.243 0.000 1.239 89 E CB 0.486 29.925 29.700 -0.434 0.000 2.708 89 E HN 0.469 nan 8.360 nan 0.000 0.533 90 Q N -0.506 118.863 119.800 -0.718 0.000 3.407 90 Q HA 0.255 4.595 4.340 0.000 0.000 0.154 90 Q C -2.013 173.606 176.000 -0.634 0.000 0.963 90 Q CA -0.042 55.454 55.803 -0.512 0.000 1.285 90 Q CB 0.248 28.864 28.738 -0.204 0.000 1.608 90 Q HN 0.148 nan 8.270 nan 0.000 0.616 91 F N 0.764 120.748 119.950 0.057 0.000 2.611 91 F HA 0.924 5.451 4.527 0.000 0.000 0.324 91 F C 0.152 175.989 175.800 0.061 0.000 1.061 91 F CA -0.750 57.277 58.000 0.045 0.000 0.954 91 F CB 1.778 40.793 39.000 0.024 0.000 1.301 91 F HN 0.468 nan 8.300 nan 0.000 0.482 92 A N 1.053 124.022 122.820 0.248 0.000 2.342 92 A HA 0.866 5.186 4.320 0.000 0.000 0.323 92 A C -1.531 176.133 177.584 0.134 0.000 1.125 92 A CA -0.691 51.438 52.037 0.152 0.000 0.785 92 A CB 1.250 20.303 19.000 0.088 0.000 1.221 92 A HN 0.562 nan 8.150 nan 0.000 0.463 93 V N 3.794 123.796 119.914 0.147 0.000 2.686 93 V HA 0.394 4.514 4.120 0.000 0.000 0.306 93 V C -2.548 173.585 176.094 0.066 0.000 1.065 93 V CA -1.641 60.686 62.300 0.045 0.000 0.894 93 V CB 2.174 33.916 31.823 -0.135 0.000 1.004 93 V HN 0.787 nan 8.190 nan 0.000 0.424 94 P HA 0.266 nan 4.420 nan 0.000 0.270 94 P C 0.569 177.890 177.300 0.035 0.000 1.223 94 P CA -0.066 63.050 63.100 0.028 0.000 0.785 94 P CB 0.749 32.451 31.700 0.004 0.000 0.923 95 R N 0.941 121.466 120.500 0.041 0.000 2.062 95 R HA -0.120 4.220 4.340 0.000 0.000 0.231 95 R C 2.395 178.707 176.300 0.021 0.000 1.136 95 R CA 2.115 58.242 56.100 0.045 0.000 0.948 95 R CB -1.080 29.241 30.300 0.035 0.000 0.845 95 R HN 0.641 nan 8.270 nan 0.000 0.430 96 S N 1.470 117.172 115.700 0.004 0.000 2.389 96 S HA -0.262 4.208 4.470 0.000 0.000 0.229 96 S C 1.946 176.535 174.600 -0.019 0.000 1.048 96 S CA 1.333 59.527 58.200 -0.011 0.000 1.117 96 S CB -0.568 62.622 63.200 -0.016 0.000 1.020 96 S HN 0.287 nan 8.310 nan 0.000 0.430 97 R N 0.776 121.259 120.500 -0.030 0.000 2.276 97 R HA -0.015 4.325 4.340 0.000 0.000 0.243 97 R C 0.024 176.295 176.300 -0.048 0.000 1.161 97 R CA 0.913 56.982 56.100 -0.052 0.000 1.007 97 R CB -0.708 29.550 30.300 -0.071 0.000 0.867 97 R HN 0.357 nan 8.270 nan 0.000 0.472 98 V N 1.706 121.612 119.914 -0.012 0.000 2.383 98 V HA 0.066 4.186 4.120 0.000 0.000 0.275 98 V C 0.444 176.559 176.094 0.035 0.000 1.036 98 V CA -0.372 61.953 62.300 0.041 0.000 0.889 98 V CB 1.835 33.743 31.823 0.142 0.000 0.985 98 V HN -0.131 nan 8.190 nan 0.000 0.459 99 V N 5.119 125.043 119.914 0.017 0.000 2.242 99 V HA 0.417 4.537 4.120 0.000 0.000 0.242 99 V C 1.100 177.149 176.094 -0.075 0.000 1.240 99 V CA 0.792 63.076 62.300 -0.027 0.000 1.211 99 V CB -0.656 31.146 31.823 -0.035 0.000 1.338 99 V HN 1.283 nan 8.190 nan 0.000 0.499 100 G N 3.978 112.732 108.800 -0.076 0.000 2.898 100 G HA2 0.035 3.995 3.960 0.000 0.000 0.267 100 G HA3 0.035 3.995 3.960 0.000 0.000 0.267 100 G C 0.572 175.363 174.900 -0.182 0.000 1.061 100 G CA -0.035 44.964 45.100 -0.169 0.000 1.230 100 G HN 1.107 nan 8.290 nan 0.000 0.569 101 A N 0.470 123.264 122.820 -0.044 0.000 2.121 101 A HA 0.343 4.663 4.320 0.000 0.000 0.218 101 A C 1.338 178.917 177.584 -0.007 0.000 1.154 101 A CA 1.761 53.881 52.037 0.137 0.000 0.679 101 A CB -0.028 19.017 19.000 0.074 0.000 0.795 101 A HN 0.735 nan 8.150 nan 0.000 0.458 102 E N -1.878 118.133 120.200 -0.316 0.000 2.371 102 E HA 0.421 4.771 4.350 0.000 0.000 0.257 102 E C 0.161 176.425 176.600 -0.560 0.000 1.134 102 E CA -0.560 55.503 56.400 -0.562 0.000 0.919 102 E CB -0.121 28.935 29.700 -1.072 0.000 1.025 102 E HN 0.253 nan 8.360 nan 0.000 0.438 103 F N -1.833 118.117 119.950 0.001 0.000 2.914 103 F HA -0.243 4.284 4.527 0.000 0.000 0.304 103 F C -0.033 175.769 175.800 0.003 0.000 0.712 103 F CA 0.306 58.290 58.000 -0.028 0.000 1.211 103 F CB -2.468 36.469 39.000 -0.105 0.000 1.515 103 F HN 0.415 nan 8.300 nan 0.000 0.350 104 F N 1.949 121.918 119.950 0.032 0.000 2.293 104 F HA 0.286 4.813 4.527 0.000 0.000 0.370 104 F C 0.923 176.689 175.800 -0.056 0.000 1.090 104 F CA -0.832 57.123 58.000 -0.074 0.000 1.133 104 F CB 0.485 39.338 39.000 -0.244 0.000 1.360 104 F HN -0.119 nan 8.300 nan 0.000 0.489 105 K N 3.188 123.759 120.400 0.286 0.000 2.440 105 K HA 0.328 4.648 4.320 0.000 0.000 0.252 105 K C -0.056 176.700 176.600 0.260 0.000 1.044 105 K CA -0.373 56.045 56.287 0.217 0.000 0.962 105 K CB 0.802 33.409 32.500 0.179 0.000 1.269 105 K HN 0.563 nan 8.250 nan 0.000 0.505 106 E N -1.653 118.684 120.200 0.230 0.000 2.259 106 E HA 0.292 4.642 4.350 0.000 0.000 0.257 106 E C 0.420 177.090 176.600 0.117 0.000 0.998 106 E CA -0.265 56.257 56.400 0.203 0.000 0.866 106 E CB 1.058 30.778 29.700 0.034 0.000 1.220 106 E HN 0.859 nan 8.360 nan 0.000 0.415 107 G N 0.175 109.006 108.800 0.052 0.000 2.412 107 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 107 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 107 G C 0.198 175.146 174.900 0.079 0.000 1.038 107 G CA 0.749 45.879 45.100 0.049 0.000 0.628 107 G HN 0.313 nan 8.290 nan 0.000 0.531 108 M N 1.657 121.326 119.600 0.115 0.000 2.393 108 M HA 0.654 5.134 4.480 0.000 0.000 0.316 108 M C 0.576 176.985 176.300 0.180 0.000 1.087 108 M CA 0.149 55.530 55.300 0.135 0.000 0.937 108 M CB 1.561 34.243 32.600 0.137 0.000 1.668 108 M HN 0.679 nan 8.290 nan 0.000 0.438 109 T N 0.371 115.039 114.554 0.191 0.000 2.572 109 T HA 1.029 5.379 4.350 0.000 0.000 0.274 109 T C -0.363 174.505 174.700 0.281 0.000 0.949 109 T CA -0.114 62.146 62.100 0.267 0.000 1.126 109 T CB 1.647 70.645 68.868 0.218 0.000 1.478 109 T HN 0.705 nan 8.240 nan 0.000 0.492 110 A N -0.272 122.732 122.820 0.306 0.000 4.106 110 A HA 0.850 5.170 4.320 0.000 0.000 0.175 110 A C -1.513 176.164 177.584 0.156 0.000 0.668 110 A CA -0.940 51.228 52.037 0.217 0.000 0.819 110 A CB 0.052 19.191 19.000 0.231 0.000 1.738 110 A HN 0.842 nan 8.150 nan 0.000 0.848 111 L N -0.222 121.067 121.223 0.110 0.000 2.334 111 L HA 0.746 5.086 4.340 0.000 0.000 0.273 111 L C 0.173 177.049 176.870 0.010 0.000 1.013 111 L CA -0.681 54.189 54.840 0.051 0.000 0.816 111 L CB 1.944 44.019 42.059 0.026 0.000 1.278 111 L HN 0.827 nan 8.230 nan 0.000 0.431 112 G N -0.141 108.638 108.800 -0.035 0.000 2.732 112 G HA2 0.465 4.425 3.960 0.000 0.000 0.295 112 G HA3 0.465 4.425 3.960 0.000 0.000 0.295 112 G C -1.489 173.342 174.900 -0.115 0.000 1.456 112 G CA -0.533 44.508 45.100 -0.100 0.000 1.050 112 G HN 0.584 nan 8.290 nan 0.000 0.525 113 D N 2.826 123.157 120.400 -0.115 0.000 2.356 113 D HA 0.157 4.797 4.640 0.000 0.000 0.272 113 D C 0.682 176.902 176.300 -0.133 0.000 1.337 113 D CA 0.322 54.254 54.000 -0.113 0.000 0.970 113 D CB 0.560 41.299 40.800 -0.102 0.000 1.092 113 D HN 0.056 nan 8.370 nan 0.000 0.516 114 M N 2.919 122.427 119.600 -0.154 0.000 2.201 114 M HA 0.139 4.619 4.480 0.000 0.000 0.345 114 M C -0.822 175.413 176.300 -0.109 0.000 1.352 114 M CA -0.587 54.600 55.300 -0.187 0.000 1.218 114 M CB -0.317 32.146 32.600 -0.229 0.000 1.512 114 M HN 0.343 nan 8.290 nan 0.000 0.447 115 Y N 3.172 123.348 120.300 -0.205 0.000 2.356 115 Y HA 0.300 4.850 4.550 0.000 0.000 0.334 115 Y C 0.054 175.881 175.900 -0.121 0.000 0.958 115 Y CA -0.623 57.388 58.100 -0.149 0.000 1.196 115 Y CB 0.655 39.042 38.460 -0.122 0.000 1.137 115 Y HN 0.861 nan 8.280 nan 0.000 0.485 116 E N 4.386 124.289 120.200 -0.495 0.000 2.257 116 E HA -0.241 4.109 4.350 0.000 0.000 0.217 116 E C 1.089 177.538 176.600 -0.251 0.000 1.248 116 E CA 0.749 56.889 56.400 -0.434 0.000 0.691 116 E CB -1.299 28.007 29.700 -0.657 0.000 1.185 116 E HN 1.240 nan 8.360 nan 0.000 0.377 117 G N -0.499 108.186 108.800 -0.191 0.000 2.302 117 G HA2 -0.374 3.586 3.960 0.000 0.000 0.263 117 G HA3 -0.374 3.586 3.960 0.000 0.000 0.263 117 G C 0.210 174.921 174.900 -0.316 0.000 0.995 117 G CA 0.998 45.998 45.100 -0.168 0.000 0.622 117 G HN 0.309 nan 8.290 nan 0.000 0.538 118 Q N 0.297 119.917 119.800 -0.300 0.000 2.342 118 Q HA 0.477 4.817 4.340 0.000 0.000 0.267 118 Q C -2.829 172.987 176.000 -0.307 0.000 1.038 118 Q CA -1.947 53.649 55.803 -0.346 0.000 0.832 118 Q CB 2.380 31.007 28.738 -0.185 0.000 1.323 118 Q HN 0.148 nan 8.270 nan 0.000 0.448 119 P HA 0.159 nan 4.420 nan 0.000 0.276 119 P C 0.549 177.746 177.300 -0.172 0.000 1.253 119 P CA 0.061 62.994 63.100 -0.279 0.000 0.766 119 P CB 0.338 31.833 31.700 -0.342 0.000 0.845 120 I N 0.090 120.587 120.570 -0.122 0.000 3.035 120 I HA 0.277 4.447 4.170 0.000 0.000 0.271 120 I C 0.443 176.491 176.117 -0.115 0.000 1.190 120 I CA 0.809 62.052 61.300 -0.096 0.000 1.472 120 I CB 0.072 38.019 38.000 -0.088 0.000 1.116 120 I HN 0.128 nan 8.210 nan 0.000 0.443 121 K N 0.613 120.936 120.400 -0.128 0.000 2.551 121 K HA 0.683 5.003 4.320 0.000 0.000 0.269 121 K C -1.760 174.760 176.600 -0.132 0.000 0.949 121 K CA -0.626 55.591 56.287 -0.117 0.000 0.849 121 K CB 3.650 36.093 32.500 -0.096 0.000 1.411 121 K HN -0.130 nan 8.250 nan 0.000 0.432 122 V N 1.818 121.663 119.914 -0.115 0.000 2.532 122 V HA 0.283 4.403 4.120 0.000 0.000 0.294 122 V C -0.789 175.312 176.094 0.011 0.000 1.036 122 V CA -0.728 61.512 62.300 -0.101 0.000 0.876 122 V CB 1.893 33.552 31.823 -0.274 0.000 1.012 122 V HN 0.779 nan 8.190 nan 0.000 0.432 123 T N 7.822 122.391 114.554 0.025 0.000 2.829 123 T HA 0.532 4.882 4.350 0.000 0.000 0.282 123 T C -2.563 172.178 174.700 0.068 0.000 0.990 123 T CA -1.129 60.987 62.100 0.026 0.000 1.028 123 T CB 2.103 70.969 68.868 -0.004 0.000 0.951 123 T HN 0.377 nan 8.240 nan 0.000 0.460 124 P HA 0.421 nan 4.420 nan 0.000 0.278 124 P C -2.637 174.630 177.300 -0.055 0.000 1.266 124 P CA -1.775 61.248 63.100 -0.128 0.000 0.807 124 P CB 0.004 31.277 31.700 -0.711 0.000 1.094 125 P HA 0.160 nan 4.420 nan 0.000 0.276 125 P C -0.213 177.065 177.300 -0.037 0.000 1.244 125 P CA -0.262 62.837 63.100 -0.002 0.000 0.801 125 P CB 0.071 31.790 31.700 0.032 0.000 1.006 126 T N -2.227 112.308 114.554 -0.032 0.000 2.766 126 T HA 0.334 4.684 4.350 0.000 0.000 0.295 126 T C -0.112 174.556 174.700 -0.052 0.000 1.024 126 T CA -0.579 61.492 62.100 -0.049 0.000 1.018 126 T CB -0.282 68.561 68.868 -0.041 0.000 1.002 126 T HN 0.333 nan 8.240 nan 0.000 0.532 127 V N -0.478 119.389 119.914 -0.078 0.000 3.745 127 V HA -0.024 4.096 4.120 0.000 0.000 0.517 127 V C 0.210 176.272 176.094 -0.053 0.000 0.682 127 V CA 0.448 62.700 62.300 -0.081 0.000 2.056 127 V CB -2.371 29.412 31.823 -0.066 0.000 2.462 127 V HN 1.675 nan 8.190 nan 0.000 0.513 128 V N 1.273 121.151 119.914 -0.059 0.000 2.686 128 V HA 0.713 4.833 4.120 0.000 0.000 0.306 128 V C -0.107 175.989 176.094 0.004 0.000 1.065 128 V CA -0.893 61.401 62.300 -0.010 0.000 0.894 128 V CB 2.119 33.951 31.823 0.016 0.000 1.004 128 V HN 0.825 nan 8.190 nan 0.000 0.424 129 E N 3.995 124.212 120.200 0.027 0.000 2.360 129 E HA 0.622 4.972 4.350 0.000 0.000 0.269 129 E C -0.844 175.792 176.600 0.061 0.000 1.022 129 E CA -0.096 56.327 56.400 0.038 0.000 0.887 129 E CB 1.426 31.150 29.700 0.040 0.000 0.990 129 E HN 0.656 nan 8.360 nan 0.000 0.426 130 L N 2.029 123.291 121.223 0.066 0.000 2.502 130 L HA 0.478 4.818 4.340 0.000 0.000 0.253 130 L C -0.816 176.100 176.870 0.075 0.000 1.070 130 L CA -1.029 53.859 54.840 0.081 0.000 0.871 130 L CB 2.075 44.191 42.059 0.096 0.000 1.487 130 L HN 0.295 nan 8.230 nan 0.000 0.408 131 K N 0.466 120.911 120.400 0.075 0.000 2.274 131 K HA 0.501 4.821 4.320 0.000 0.000 0.262 131 K C -1.095 175.542 176.600 0.060 0.000 0.961 131 K CA -0.447 55.879 56.287 0.065 0.000 0.833 131 K CB 2.035 34.569 32.500 0.058 0.000 1.102 131 K HN 0.316 nan 8.250 nan 0.000 0.436 132 V N 5.865 125.811 119.914 0.053 0.000 2.614 132 V HA 0.210 4.330 4.120 0.000 0.000 0.291 132 V C 0.042 176.157 176.094 0.035 0.000 1.049 132 V CA 0.128 62.452 62.300 0.039 0.000 1.038 132 V CB 1.145 32.982 31.823 0.023 0.000 0.980 132 V HN 0.669 nan 8.190 nan 0.000 0.481 133 V N 1.987 121.921 119.914 0.032 0.000 2.991 133 V HA 0.632 4.752 4.120 0.000 0.000 0.355 133 V C -0.366 175.741 176.094 0.021 0.000 1.384 133 V CA 0.145 62.462 62.300 0.028 0.000 1.171 133 V CB -0.176 31.667 31.823 0.033 0.000 1.190 133 V HN 0.970 nan 8.190 nan 0.000 0.540 134 D N -0.421 119.988 120.400 0.015 0.000 2.555 134 D HA 0.445 5.085 4.640 0.000 0.000 0.209 134 D C -1.009 175.289 176.300 -0.003 0.000 1.043 134 D CA 0.788 54.792 54.000 0.007 0.000 0.836 134 D CB 1.320 42.126 40.800 0.010 0.000 3.236 134 D HN 0.412 nan 8.370 nan 0.000 0.467 135 T N 3.028 117.577 114.554 -0.009 0.000 3.588 135 T HA 0.435 4.785 4.350 0.000 0.000 0.428 135 T C -3.164 171.524 174.700 -0.021 0.000 1.584 135 T CA -0.909 61.178 62.100 -0.023 0.000 1.128 135 T CB 1.296 70.139 68.868 -0.042 0.000 1.488 135 T HN 0.235 nan 8.240 nan 0.000 0.460 136 P HA 0.417 nan 4.420 nan 0.000 0.281 136 P C -2.820 174.465 177.300 -0.024 0.000 1.252 136 P CA -1.689 61.399 63.100 -0.019 0.000 0.778 136 P CB 0.368 32.057 31.700 -0.019 0.000 0.895 137 P HA 0.187 nan 4.420 nan 0.000 0.252 137 P C 0.198 177.489 177.300 -0.015 0.000 1.635 137 P CA 0.815 63.909 63.100 -0.009 0.000 1.206 137 P CB -0.438 31.266 31.700 0.007 0.000 1.911 148 S N 1.498 117.138 115.700 -0.099 0.000 2.787 148 S HA 0.157 4.627 4.470 0.000 0.000 0.140 148 S C -0.029 174.500 174.600 -0.117 0.000 1.240 148 S CA -1.047 57.077 58.200 -0.126 0.000 1.163 148 S CB 0.350 63.498 63.200 -0.087 0.000 1.652 148 S HN 0.948 nan 8.310 nan 0.000 0.443 149 K N 0.447 120.764 120.400 -0.139 0.000 2.368 149 K HA 0.362 4.682 4.320 0.000 0.000 0.282 149 K C -3.149 173.385 176.600 -0.110 0.000 1.035 149 K CA -1.442 54.779 56.287 -0.110 0.000 0.973 149 K CB -0.221 32.215 32.500 -0.106 0.000 0.957 149 K HN 0.023 nan 8.250 nan 0.000 0.474 150 P HA 0.093 nan 4.420 nan 0.000 0.279 150 P C -1.285 175.989 177.300 -0.043 0.000 1.318 150 P CA -0.121 62.948 63.100 -0.051 0.000 0.819 150 P CB 1.166 32.848 31.700 -0.030 0.000 0.927 151 A N 3.366 126.158 122.820 -0.048 0.000 2.340 151 A HA 0.702 5.022 4.320 0.000 0.000 0.331 151 A C 0.022 177.606 177.584 -0.001 0.000 1.140 151 A CA -0.344 51.675 52.037 -0.031 0.000 0.801 151 A CB 0.675 19.643 19.000 -0.052 0.000 1.234 151 A HN 0.359 nan 8.150 nan 0.000 0.469 152 T N 2.436 116.996 114.554 0.011 0.000 2.882 152 T HA 0.573 4.923 4.350 0.000 0.000 0.287 152 T C 0.071 174.796 174.700 0.041 0.000 0.992 152 T CA -0.156 61.962 62.100 0.030 0.000 1.076 152 T CB 0.512 69.396 68.868 0.026 0.000 0.961 152 T HN 0.445 nan 8.240 nan 0.000 0.490 153 L N 1.663 122.925 121.223 0.065 0.000 2.304 153 L HA 0.441 4.781 4.340 0.000 0.000 0.268 153 L C 1.356 178.271 176.870 0.075 0.000 1.010 153 L CA -1.120 53.765 54.840 0.076 0.000 0.813 153 L CB 1.054 43.179 42.059 0.110 0.000 1.315 153 L HN 0.784 nan 8.230 nan 0.000 0.445 154 E N -0.898 119.349 120.200 0.077 0.000 2.385 154 E HA -0.096 4.254 4.350 0.000 0.000 0.201 154 E C 0.627 177.279 176.600 0.087 0.000 1.250 154 E CA 0.751 57.195 56.400 0.074 0.000 1.104 154 E CB -0.381 29.363 29.700 0.072 0.000 1.174 154 E HN 0.793 nan 8.360 nan 0.000 0.461 155 T N -5.220 109.388 114.554 0.089 0.000 2.969 155 T HA 0.390 4.740 4.350 0.000 0.000 0.258 155 T C 1.508 176.239 174.700 0.052 0.000 0.962 155 T CA 0.358 62.510 62.100 0.086 0.000 0.903 155 T CB 0.719 69.654 68.868 0.111 0.000 1.177 155 T HN 0.431 nan 8.240 nan 0.000 0.511 156 G N 1.678 110.508 108.800 0.049 0.000 2.258 156 G HA2 -0.020 3.940 3.960 0.000 0.000 0.233 156 G HA3 -0.020 3.940 3.960 0.000 0.000 0.233 156 G C 0.368 175.282 174.900 0.024 0.000 1.006 156 G CA -0.129 44.989 45.100 0.030 0.000 0.620 156 G HN 1.350 nan 8.290 nan 0.000 0.511 157 A N 0.490 123.328 122.820 0.030 0.000 2.366 157 A HA 0.702 5.022 4.320 0.000 0.000 0.272 157 A C 0.376 178.019 177.584 0.098 0.000 1.135 157 A CA 0.213 52.273 52.037 0.039 0.000 0.804 157 A CB 1.075 20.069 19.000 -0.011 0.000 1.064 157 A HN 1.133 nan 8.150 nan 0.000 0.499 158 V N 3.668 123.630 119.914 0.080 0.000 2.481 158 V HA 0.546 4.666 4.120 0.000 0.000 0.286 158 V C 0.340 176.487 176.094 0.088 0.000 1.042 158 V CA -0.123 62.218 62.300 0.068 0.000 0.928 158 V CB 0.973 32.817 31.823 0.034 0.000 0.986 158 V HN 1.053 nan 8.190 nan 0.000 0.462 159 V N 2.238 122.187 119.914 0.059 0.000 3.130 159 V HA 0.648 4.768 4.120 0.000 0.000 0.310 159 V C -1.024 175.051 176.094 -0.031 0.000 1.158 159 V CA -0.948 61.373 62.300 0.035 0.000 1.029 159 V CB 2.478 34.324 31.823 0.037 0.000 1.057 159 V HN 0.654 nan 8.190 nan 0.000 0.436 160 Q N 2.296 122.064 119.800 -0.053 0.000 2.349 160 Q HA 0.521 4.861 4.340 0.000 0.000 0.254 160 Q C -0.177 175.690 176.000 -0.222 0.000 0.980 160 Q CA -0.140 55.597 55.803 -0.109 0.000 0.924 160 Q CB 1.255 29.946 28.738 -0.079 0.000 1.209 160 Q HN 1.018 nan 8.270 nan 0.000 0.445 161 V N 1.150 120.873 119.914 -0.319 0.000 2.834 161 V HA 0.502 4.622 4.120 0.000 0.000 0.313 161 V C -2.143 173.605 176.094 -0.576 0.000 1.060 161 V CA -2.256 59.676 62.300 -0.614 0.000 0.989 161 V CB 0.954 32.475 31.823 -0.502 0.000 1.041 161 V HN 0.378 nan 8.190 nan 0.000 0.459 162 P HA -0.084 nan 4.420 nan 0.000 0.216 162 P C 0.914 177.923 177.300 -0.487 0.000 1.057 162 P CA 1.975 64.675 63.100 -0.667 0.000 0.932 162 P CB 0.017 31.015 31.700 -1.171 0.000 0.567 163 L N -6.838 114.062 121.223 -0.538 0.000 4.183 163 L HA 0.354 4.694 4.340 0.000 0.000 0.406 163 L C 0.986 177.793 176.870 -0.104 0.000 1.119 163 L CA -0.020 54.679 54.840 -0.236 0.000 1.467 163 L CB -0.489 41.501 42.059 -0.116 0.000 1.684 163 L HN 0.061 nan 8.230 nan 0.000 0.633 164 F N 0.994 120.918 119.950 -0.043 0.000 2.695 164 F HA 0.499 5.026 4.527 0.000 0.000 0.303 164 F C 0.621 176.406 175.800 -0.025 0.000 1.091 164 F CA -1.079 56.908 58.000 -0.023 0.000 1.300 164 F CB -0.841 38.155 39.000 -0.007 0.000 1.071 164 F HN -0.118 nan 8.300 nan 0.000 0.578 165 V N 0.580 120.503 119.914 0.015 0.000 2.229 165 V HA 0.243 4.363 4.120 0.000 0.000 0.245 165 V C 0.208 176.316 176.094 0.023 0.000 1.243 165 V CA -0.809 61.515 62.300 0.040 0.000 1.176 165 V CB -1.035 30.672 31.823 -0.194 0.000 1.323 165 V HN 0.075 nan 8.190 nan 0.000 0.499 166 E N 4.021 124.266 120.200 0.075 0.000 2.392 166 E HA 0.329 4.679 4.350 0.000 0.000 0.256 166 E C -2.250 174.370 176.600 0.035 0.000 1.145 166 E CA -2.150 54.276 56.400 0.044 0.000 0.929 166 E CB 0.138 29.869 29.700 0.053 0.000 0.998 166 E HN 0.360 nan 8.360 nan 0.000 0.442 167 P HA -0.102 nan 4.420 nan 0.000 0.270 167 P C 0.893 178.212 177.300 0.032 0.000 1.216 167 P CA 1.387 64.501 63.100 0.023 0.000 0.788 167 P CB 0.261 31.972 31.700 0.019 0.000 0.883 168 G N -0.592 108.227 108.800 0.032 0.000 2.448 168 G HA2 -0.379 3.581 3.960 0.000 0.000 0.257 168 G HA3 -0.379 3.581 3.960 0.000 0.000 0.257 168 G C 0.419 175.345 174.900 0.044 0.000 0.997 168 G CA 0.735 45.856 45.100 0.036 0.000 0.635 168 G HN 0.663 nan 8.290 nan 0.000 0.556 169 E N 0.303 120.533 120.200 0.050 0.000 2.437 169 E HA 0.331 4.681 4.350 0.000 0.000 0.263 169 E C 0.635 177.277 176.600 0.070 0.000 1.030 169 E CA 0.018 56.457 56.400 0.064 0.000 0.934 169 E CB 0.531 30.281 29.700 0.083 0.000 0.943 169 E HN 0.322 nan 8.360 nan 0.000 0.444 170 V N 5.784 125.743 119.914 0.076 0.000 2.461 170 V HA 0.348 4.468 4.120 0.000 0.000 0.275 170 V C 0.401 176.558 176.094 0.104 0.000 1.047 170 V CA -0.346 62.001 62.300 0.078 0.000 0.955 170 V CB 0.557 32.418 31.823 0.064 0.000 0.988 170 V HN 0.543 nan 8.190 nan 0.000 0.471 171 I N 3.473 124.109 120.570 0.109 0.000 2.689 171 I HA 0.605 4.775 4.170 0.000 0.000 0.299 171 I C -0.586 175.591 176.117 0.100 0.000 1.059 171 I CA -0.959 60.435 61.300 0.157 0.000 1.055 171 I CB 2.350 40.467 38.000 0.196 0.000 1.243 171 I HN 0.599 nan 8.210 nan 0.000 0.425 172 K N 6.382 126.822 120.400 0.065 0.000 2.185 172 K HA 0.612 4.932 4.320 0.000 0.000 0.269 172 K C -1.193 175.372 176.600 -0.058 0.000 0.987 172 K CA -0.697 55.576 56.287 -0.023 0.000 0.865 172 K CB 2.089 34.541 32.500 -0.081 0.000 1.090 172 K HN 0.477 nan 8.250 nan 0.000 0.450 173 V N -0.812 119.038 119.914 -0.105 0.000 2.733 173 V HA 0.326 4.446 4.120 0.000 0.000 0.306 173 V C -0.853 175.082 176.094 -0.266 0.000 1.084 173 V CA -1.207 60.967 62.300 -0.210 0.000 0.905 173 V CB 1.813 33.437 31.823 -0.332 0.000 1.010 173 V HN 0.851 nan 8.190 nan 0.000 0.424 174 D N 2.618 122.863 120.400 -0.259 0.000 2.304 174 D HA 0.126 4.766 4.640 0.000 0.000 0.250 174 D C 1.186 177.326 176.300 -0.267 0.000 1.107 174 D CA 0.503 54.381 54.000 -0.204 0.000 0.885 174 D CB 2.124 42.842 40.800 -0.138 0.000 1.192 174 D HN 0.842 nan 8.370 nan 0.000 0.436 175 T N 1.047 115.513 114.554 -0.148 0.000 2.951 175 T HA -0.112 4.238 4.350 0.000 0.000 0.268 175 T C 1.547 176.269 174.700 0.037 0.000 1.073 175 T CA 0.292 62.390 62.100 -0.005 0.000 1.134 175 T CB -0.002 68.841 68.868 -0.040 0.000 0.884 175 T HN 0.251 nan 8.240 nan 0.000 0.479 176 R N 1.472 121.957 120.500 -0.024 0.000 2.235 176 R HA 0.044 4.384 4.340 0.000 0.000 0.213 176 R C 2.311 178.614 176.300 0.005 0.000 1.059 176 R CA 1.610 57.706 56.100 -0.008 0.000 0.997 176 R CB -0.648 29.638 30.300 -0.023 0.000 0.884 176 R HN 0.767 nan 8.270 nan 0.000 0.462 177 T N -5.834 108.712 114.554 -0.014 0.000 3.131 177 T HA 0.172 4.522 4.350 0.000 0.000 0.283 177 T C 0.884 175.583 174.700 -0.002 0.000 0.906 177 T CA 0.565 62.664 62.100 -0.002 0.000 0.882 177 T CB 0.664 69.517 68.868 -0.025 0.000 1.208 177 T HN 0.242 nan 8.240 nan 0.000 0.561 178 G N 1.125 109.862 108.800 -0.105 0.000 2.298 178 G HA2 -0.124 3.836 3.960 0.000 0.000 0.287 178 G HA3 -0.124 3.836 3.960 0.000 0.000 0.287 178 G C -0.394 174.361 174.900 -0.241 0.000 1.075 178 G CA 0.283 45.205 45.100 -0.296 0.000 0.960 178 G HN 0.776 nan 8.290 nan 0.000 0.502 179 E N -1.384 118.670 120.200 -0.245 0.000 2.281 179 E HA 0.689 5.039 4.350 0.000 0.000 0.262 179 E C -0.468 176.082 176.600 -0.083 0.000 0.933 179 E CA -1.152 55.181 56.400 -0.112 0.000 0.809 179 E CB 0.948 30.608 29.700 -0.066 0.000 1.242 179 E HN 0.420 nan 8.360 nan 0.000 0.418 180 Y N 2.746 122.966 120.300 -0.132 0.000 2.341 180 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 180 Y C 0.536 176.392 175.900 -0.073 0.000 0.997 180 Y CA -0.570 57.467 58.100 -0.106 0.000 1.149 180 Y CB 0.931 39.336 38.460 -0.092 0.000 1.171 180 Y HN 0.308 nan 8.280 nan 0.000 0.494 181 V N 3.249 122.836 119.914 -0.544 0.000 3.649 181 V HA 0.707 4.827 4.120 0.000 0.000 0.275 181 V C 0.663 176.326 176.094 -0.717 0.000 1.281 181 V CA 0.806 62.804 62.300 -0.503 0.000 1.143 181 V CB -0.803 30.861 31.823 -0.264 0.000 0.892 181 V HN 1.289 nan 8.190 nan 0.000 0.441 182 G N 0.272 108.223 108.800 -1.415 0.000 2.346 182 G HA2 0.089 4.049 3.960 0.000 0.000 0.294 182 G HA3 0.089 4.049 3.960 0.000 0.000 0.294 182 G C -1.012 173.762 174.900 -0.210 0.000 1.294 182 G CA -0.923 43.681 45.100 -0.828 0.000 0.962 182 G HN 0.363 nan 8.290 nan 0.000 0.508 183 R N 0.187 120.765 120.500 0.129 0.000 2.623 183 R HA 0.526 4.866 4.340 0.000 0.000 0.271 183 R C 0.989 177.335 176.300 0.076 0.000 1.043 183 R CA 0.509 56.728 56.100 0.198 0.000 1.083 183 R CB 0.418 30.816 30.300 0.163 0.000 0.974 183 R HN 1.152 nan 8.270 nan 0.000 0.436 184 A N 0.000 122.874 122.820 0.090 0.000 2.254 184 A HA 0.000 4.320 4.320 0.000 0.000 0.244 184 A CA 0.000 52.065 52.037 0.047 0.000 0.836 184 A CB 0.000 19.036 19.000 0.060 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486